5-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 327152
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H22N4O4/c1-11-3-4-13(7-12(11)2)9-21-5-6-22(10-16(21)24)15(23)8-14-17(25)20-18(26)19-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H2,19,20,25,26)
• InChIKey: NDVCJPHIQNFXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-{2-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.628134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1847068
• LogD (pH = 7.4): -0.18720631
• Log P: -0.18467484
• 摩尔折射率: 93.6172 cm^3
• 极化性: 35.72874 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4